(3S,5R)-1-(3-hydroxybenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 457877
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-12-5-6-16(9-21-12)22-18(25)14-7-15(20(27)28)11-23(10-14)19(26)13-3-2-4-17(24)8-13/h2-6,8-9,14-15,24H,7,10-11H2,1H3,(H,22,25)(H,27,28)/t14-,15+/m1/s1
• InChIKey: IOAVVJCKXPHCPV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(3-hydroxybenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(3-hydroxybenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(3-hydroxybenzoyl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.630308
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.87693876
• LogD (pH = 7.4): -2.3495069
• Log P: -0.36819986
• 摩尔折射率: 101.9364 cm^3
• 极化性: 38.173527 Å^3
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.46
• LOG S: -1.81
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 4